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	hartrees
Energy at 0K	-174.263672
Energy at 298.15K	-174.273905
HF Energy	-174.263672
Nuclear repulsion energy	130.144264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3368	4.08
2	A'	3049	3030	31.52
3	A'	2964	2946	51.96
4	A'	2957	2938	51.07
5	A'	2947	2929	5.05
6	A'	1591	1582	19.37
7	A'	1432	1423	5.65
8	A'	1418	1409	0.99
9	A'	1409	1400	0.02
10	A'	1338	1330	3.80
11	A'	1329	1321	4.93
12	A'	1257	1250	4.63
13	A'	1101	1094	2.78
14	A'	1068	1062	15.82
15	A'	1021	1014	0.18
16	A'	877	872	62.30
17	A'	803	798	104.41
18	A'	434	432	3.32
19	A'	258	256	3.85
20	A"	3472	3451	0.01
21	A"	3038	3019	52.53
22	A"	3006	2987	39.24
23	A"	2979	2961	0.52
24	A"	1423	1415	7.41
25	A"	1331	1323	0.25
26	A"	1265	1257	0.67
27	A"	1185	1178	0.01
28	A"	994	988	0.01
29	A"	825	820	0.88
30	A"	715	711	2.47
31	A"	266	265	32.90
32	A"	212	211	8.17
33	A"	124	123	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.304	0.000
C2	0.000	0.754	0.000
C3	-0.054	-0.783	0.000
N4	-1.390	-1.395	0.000
H5	1.441	2.410	0.000
H6	1.990	0.964	0.893
H7	1.990	0.964	-0.893
H8	-0.549	1.132	0.888
H9	-0.549	1.132	-0.888
H10	0.492	-1.169	-0.886
H11	0.492	-1.169	0.886
H12	-1.922	-1.076	-0.818
H13	-1.922	-1.076	0.818

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5328	2.5612	3.9035	1.1058	1.1074	1.1074	2.1765	2.1765	2.7897	2.7897	4.1917	4.1917
C2	1.5328		1.5381	2.5588	2.1952	2.1915	2.1915	1.1102	1.1102	2.1736	2.1736	2.7767	2.7767
C3	2.5612	1.5381		1.4693	3.5256	2.8331	2.8331	2.1681	2.1681	1.1096	1.1096	2.0602	2.0602
N4	3.9035	2.5588	1.4693		4.7421	4.2170	4.2170	2.8067	2.8067	2.0918	2.0918	1.0267	1.0267
H5	1.1058	2.1952	3.5256	4.7421		1.7861	1.7861	2.5264	2.5264	3.8071	3.8071	4.9119	4.9119
H6	1.1074	2.1915	2.8331	4.2170	1.7861		1.7860	2.5448	3.1061	3.1557	2.6065	4.7318	4.4122
H7	1.1074	2.1915	2.8331	4.2170	1.7861	1.7860		3.1061	2.5448	2.6065	3.1557	4.4122	4.7318
H8	2.1765	1.1102	2.1681	2.8067	2.5264	2.5448	3.1061		1.7760	3.0860	2.5251	3.1094	2.6004
H9	2.1765	1.1102	2.1681	2.8067	2.5264	3.1061	2.5448	1.7760		2.5251	3.0860	2.6004	3.1094
H10	2.7897	2.1736	1.1096	2.0918	3.8071	3.1557	2.6065	3.0860	2.5251		1.7720	2.4161	2.9559
H11	2.7897	2.1736	1.1096	2.0918	3.8071	2.6065	3.1557	2.5251	3.0860	1.7720		2.9559	2.4161
H12	4.1917	2.7767	2.0602	1.0267	4.9119	4.7318	4.4122	3.1094	2.6004	2.4161	2.9559		1.6363
H13	4.1917	2.7767	2.0602	1.0267	4.9119	4.4122	4.7318	2.6004	3.1094	2.9559	2.4161	1.6363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.027	C1	C2	H8	109.840
C1	C2	H9	109.840	C2	C1	H5	111.577
C2	C1	H6	111.183	C2	C1	H7	111.183
C2	C3	N4	116.587	C2	C3	H10	109.291
C2	C3	H11	109.291	C3	C2	H8	108.834
C3	C2	H9	108.834	C3	N4	H12	109.993
C3	N4	H13	109.993	N4	C3	H10	107.591
N4	C3	H11	107.591	H5	C1	H6	107.608
H5	C1	H7	107.608	H6	C1	H7	107.483
H8	C2	H9	106.232	H10	C3	H11	105.967
H12	N4	H13	105.673

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.559
2	C	0.819
3	C	0.824
4	N	-0.224
5	H	-0.226
6	H	-0.188
7	H	-0.188
8	H	-0.311
9	H	-0.311
10	H	-0.333
11	H	-0.333
12	H	-0.045
13	H	-0.045

	x	y	z	Total
	-0.097	1.361	0.000	1.365
CHELPG
AIM
ESP

	x	y	z
x	8.574	0.805	0.000
y	0.805	8.402	0.000
z	0.000	0.000	7.065

<r²>	114.584
(<r²>)^1/2	10.704

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)